GENERAL INFO

Title: Dimethylvinphos_E_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384981
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl3O4P
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C11 1.723911
Cl2 C15 1.726720
Cl3 C16 1.717377
P4 O7 1.587281
P4 O8 1.473201
P4 O6 1.583736
P4 O5 1.610693
O5 C10 1.374176
O6 C17 1.434173
O7 C18 1.434630
C9 C10 1.477194
C9 C11 1.392155
C9 C12 1.391789
C10 C16 1.327049
C11 C13 1.385339
C12 C14 1.383132
C12 H19 1.081893
C13 H20 1.081326
C13 C15 1.384588
C14 C15 1.385331
C14 H21 1.081082
C16 H22 1.082232
C17 H25 1.090152
C17 H24 1.086866
C17 H23 1.089869
C18 H27 1.086717
C18 H28 1.089802
C18 H26 1.089788

Solvation input

CPCM Dielectric -0.02482036Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2410.15026465 Eh
Nuclear Repulsion 2005.95623407 Eh
Electronic Energy -4416.10649872 Eh
One Electron Energy -7311.62004024 Eh
Two Electron Energy 2895.51354152 Eh
Potential Energy -4814.63108114 Eh
Kinetic Energy 2404.48081649 Eh
Virial Ratio 2.00235787
Dispersion correction -0.017092169 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.92043 14.71394 0.79350
y -13.47872 12.42172 -1.05700
z 1.85543 -1.31154 0.54389
μ [Debye] 3.63283

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15026465 Eh
Final Single Point Energy -2410.16735682
CPCM Dielectric -0.02482036 Eh
Nuclear Repulsion 2005.95623407 Eh
Dispersion correction -0.017092169 Eh

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